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An ab initio study of CO adsorption on ceria(110)
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
2005 (engelsk)Inngår i: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 318, nr 3, s. 180-190Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Hartree-Fock and DFT calculations are reported for the CO/CeO2(110) surface system. The electron density, electrostatic potential, atomic charges and projected electronic density of states have been calculated from an ECP-and-point-charge-embedded cluster model and is compared with periodic calculations. The agreement between the two surface models is reasonably good. A number of weakly bonding CO adsorption sites were found, with E-ads (BSSE-corrected) ranging from 0.01 to 0.22 eV per adsorbed molecule. The two most favourable sites are found in the vicinity of surface cerium ions, with the CO molecule oriented in a tilted fashion, C-end down. The surface-induced CO stretching vibrational frequency shifts on these sites are a redshift of approximate to-30 cm(-1) and a blueshift of approximate to 25 cm(-1), respectively.

sted, utgiver, år, opplag, sider
2005. Vol. 318, nr 3, s. 180-190
Emneord [en]
ab initio quantum chemical methods and calculations, physical adsorption, vibration of adsorbed molecules, cerium dioxide, carbon monoxide, low index single crystal surface, solid-gas interfaces, insulating surface, embedded-cluster calculations, carbon-monoxide, hartree-fock, cerium dioxide, oxide surfaces, ionic-crystal, infrared-spectroscopy, catalytic properties, computer-simulation, local defects
Identifikatorer
URN: urn:nbn:se:kth:diva-15229ISI: 000233709300002OAI: oai:DiVA.org:kth-15229DiVA, id: diva2:333270
Merknad
QC 20100525Tilgjengelig fra: 2010-08-05 Laget: 2010-08-05 Sist oppdatert: 2017-12-12bibliografisk kontrollert

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